MMsINC Database Search


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MMsINC code: MMs02099854

Type: Ionized
Formula: C₁₄H₂₀ClN₂O₂+

SMILES:

Clc1ccc(cc1)C[NH2+]CC(O)CN1CCCC1=O

InChI:

InChI=1/C14H19ClN2O2/c15-12-5-3-11(4-6-12)8-16-9-13(18)10-17-7-1-2-14(17)19/h3-6,13,16,18H,1-2,7-10H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2861 kcal/mol

Physical Properties
Molecular Weight: 283.779 g/mol	logS: -1.93185	SlogP: 0.6531	Reactive groups: 0

Topological Properties
Globularity: 0.0698298	Sterimol/B1: 3.03631	Sterimol/B2: 3.22456	Sterimol/B3: 3.96024
Sterimol/B4: 5.12536	Sterimol/L: 16.879

Surface and Volume Properties
Accessible surface: 540.449	Positive charged surface: 342.784	Negative charged surface: 197.664	Volume: 274.25
Hydrophobic surface: 450.567	Hydrophilic surface: 89.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02099853
KEYORGANICS-ZINC01391317